N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine

C19H13BrClN5O5 — CID 124556865

IUPACN-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1
InChIInChI=1S/C19H13BrClN5O5/c20-16-7-13(9-23-24-18-6-5-15(10-22-18)26(29)30)8-17(21)19(16)31-11-12-1-3-14(4-2-12)25(27)28/h1-10H,11H2,(H,22,24)/b23-9+
InChIKeySEKZLBMVROCMQR-NUGSKGIGSA-N
MW506.70 g/mol
LogP5.34
Rot. Bonds8

About N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine

N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine (PubChem CID 124556865) has the molecular formula C19H13BrClN5O5 and a molecular weight of 506.70 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
PubChem CID124556865
Molecular FormulaC19H13BrClN5O5
Molecular Weight506.70 g/mol
Exact Mass504.98
IUPAC NameN-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1
InChIInChI=1S/C19H13BrClN5O5/c20-16-7-13(9-23-24-18-6-5-15(10-22-18)26(29)30)8-17(21)19(16)31-11-12-1-3-14(4-2-12)25(27)28/h1-10H,11H2,(H,22,24)/b23-9+
InChIKeySEKZLBMVROCMQR-NUGSKGIGSA-N
XLogP5.34
TPSA132.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 55.34
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'}

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Related Compounds

N-[(Z)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine
CID 21209414
2-[[2-bromo-6-chloro-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzonitrile
CID 3715829
ethyl 2-[2-bromo-6-chloro-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetate
CID 6262759
4-[[2-bromo-6-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 5143494
[2,6-dibromo-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenyl] benzenesulfonate
CID 3645506
2-bromo-6-iodo-4-[(Z)-[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenol
CID 137064603
N-[(E)-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126044791
N-[(2-chloro-5-nitrophenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3684648
1-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 126376280
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-nitroaniline
CID 96884118
2-(4-chloroanilino)-N-[(Z)-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126371268
N-(3-chloro-2-methylphenyl)-1-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methanimine
CID 126223873

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine (CID 124556865) is N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2Br)cc1.
What is the InChIKey of N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is SEKZLBMVROCMQR-NUGSKGIGSA-N. The full InChI is InChI=1S/C19H13BrClN5O5/c20-16-7-13(9-23-24-18-6-5-15(10-22-18)26(29)30)8-17(21)19(16)31-11-12-1-3-14(4-2-12)25(27)28/h1-10H,11H2,(H,22,24)/b23-9+.
What are the key properties of N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine?
N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 506.70 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 124556865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).