methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C19H18BrN3O7 — CID 124553656

IUPACmethyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18BrN3O7/c1-28-16-8-12(7-14(20)19(16)30-11-18(25)29-2)10-21-22-17(24)9-13-5-3-4-6-15(13)23(26)27/h3-8,10H,9,11H2,1-2H3,(H,22,24)/b21-10+
InChIKeyPHBVRBQFSPXYHN-UFFVCSGVSA-N
MW480.27 g/mol
LogP2.61
Rot. Bonds9

About methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 124553656) has the molecular formula C19H18BrN3O7 and a molecular weight of 480.27 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID124553656
Molecular FormulaC19H18BrN3O7
Molecular Weight480.27 g/mol
Exact Mass479.03
IUPAC Namemethyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Br)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C19H18BrN3O7/c1-28-16-8-12(7-14(20)19(16)30-11-18(25)29-2)10-21-22-17(24)9-13-5-3-4-6-15(13)23(26)27/h3-8,10H,9,11H2,1-2H3,(H,22,24)/b21-10+
InChIKeyPHBVRBQFSPXYHN-UFFVCSGVSA-N
XLogP2.61
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
methyl 2-[2-ethoxy-6-iodo-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126375860
N-[(E)-(3-bromo-5-chloro-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549000
N-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3513205
methyl 2-[4-bromo-2-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3536287
N-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3413391
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124551020
N-[(E)-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378612
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126378589
methyl 2-[2-bromo-6-methoxy-4-[[[2-[(2-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 4689927
3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126378037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 124553656) is methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Br)cc(/C=N/NC(=O)Cc2ccccc2[N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is PHBVRBQFSPXYHN-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H18BrN3O7/c1-28-16-8-12(7-14(20)19(16)30-11-18(25)29-2)10-21-22-17(24)9-13-5-3-4-6-15(13)23(26)27/h3-8,10H,9,11H2,1-2H3,(H,22,24)/b21-10+.
What are the key properties of methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 480.27 g/mol, XLogP of 2.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-methoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 124553656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).