3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

C18H11BrN4O5 — CID 5173623

IUPAC3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESC#CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11BrN4O5/c1-2-7-28-16-11(8-12(19)9-15(16)23(26)27)10-20-22-17(24)13-5-3-4-6-14(13)21-18(22)25/h1,3-6,8-10H,7H2,(H,21,25)
InChIKeyOUWVQKGUWOKDIU-UHFFFAOYSA-N
MW443.21 g/mol
LogP2.25
Rot. Bonds5

About 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione

3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (PubChem CID 5173623) has the molecular formula C18H11BrN4O5 and a molecular weight of 443.21 g/mol. Its IUPAC name is 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
PubChem CID5173623
Molecular FormulaC18H11BrN4O5
Molecular Weight443.21 g/mol
Exact Mass441.99
IUPAC Name3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
SMILESC#CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C18H11BrN4O5/c1-2-7-28-16-11(8-12(19)9-15(16)23(26)27)10-20-22-17(24)13-5-3-4-6-14(13)21-18(22)25/h1,3-6,8-10H,7H2,(H,21,25)
InChIKeyOUWVQKGUWOKDIU-UHFFFAOYSA-N
XLogP2.25
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.21
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione 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

3-[[5-bromo-2-[(3-methylphenyl)methoxy]-3-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361284
2-[4-bromo-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-methylphenyl)acetamide
CID 126360995
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetic acid
CID 3914786
3-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-nitrophenyl]methylideneamino]-1H-quinazoline-2,4-dione
CID 126361898
2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
CID 126349178
3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3950270
2-[[2-bromo-4-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]methyl]benzonitrile
CID 126366797
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126284018
3-[(5-bromo-2-methoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 5217285
3-[(3-nitro-2-propan-2-yloxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 3880336
3-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]-1H-quinazoline-2,4-dione
CID 135652455
3-[(5-bromo-3-nitro-2-phenylmethoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 126411885

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The IUPAC name of 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione (CID 5173623) is 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is C#CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
The InChIKey is OUWVQKGUWOKDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN4O5/c1-2-7-28-16-11(8-12(19)9-15(16)23(26)27)10-20-22-17(24)13-5-3-4-6-14(13)21-18(22)25/h1,3-6,8-10H,7H2,(H,21,25).
What are the key properties of 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione?
3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione has a molecular weight of 443.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-nitro-2-prop-2-ynoxyphenyl)methylideneamino]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 5173623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).