N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

C18H17ClN4O5 — CID 135403929

IUPACN-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESCc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H17ClN4O5/c1-11-8-13(19)2-4-15(11)21-17(25)6-7-18(26)22-20-10-12-9-14(23(27)28)3-5-16(12)24/h2-5,8-10,24H,6-7H2,1H3,(H,21,25)(H,22,26)/b20-10+
InChIKeyJCRKBBLFLALVAV-KEBDBYFISA-N
MW404.81 g/mol
LogP3.13
Rot. Bonds7

About N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide

N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (PubChem CID 135403929) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
PubChem CID135403929
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC NameN-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide
SMILESCc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C18H17ClN4O5/c1-11-8-13(19)2-4-15(11)21-17(25)6-7-18(26)22-20-10-12-9-14(23(27)28)3-5-16(12)24/h2-5,8-10,24H,6-7H2,1H3,(H,21,25)(H,22,26)/b20-10+
InChIKeyJCRKBBLFLALVAV-KEBDBYFISA-N
XLogP3.13
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(3-Chlorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439752
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135497966
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135497967
3-Chloro-N-(3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135616997
N-[2-Chloro-5-(trifluoromethyl)phenyl]-3-{N'-[(Z)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135829863
N-(2,5-dimethylphenyl)-4-(2-{2-hydroxy-5-nitrobenzylidene}hydrazino)-4-oxobutanamide
CID 135418692
N''-(5-chloro-2-hydroxybenzylidene)-4-(m-toluidino)-4-oxobutanehydrazide
CID 135492196
N-(4-Chloro-2-methylphenyl)-3-{N'-[(E)-(2-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135613348
2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 155540767
N-(2,5-dimethylphenyl)-2-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl]-2-oxoacetamide
CID 135419543

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide (CID 135403929) is N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
The InChIKey is JCRKBBLFLALVAV-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17ClN4O5/c1-11-8-13(19)2-4-15(11)21-17(25)6-7-18(26)22-20-10-12-9-14(23(27)28)3-5-16(12)24/h2-5,8-10,24H,6-7H2,1H3,(H,21,25)(H,22,26)/b20-10+.
What are the key properties of N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide?
N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide has a molecular weight of 404.81 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135403929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).