N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide

C13H12ClN5O4 — CID 4000024

IUPACN-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
SMILESCC(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)=NNC(=O)CC#N
InChIInChI=1S/C13H12ClN5O4/c1-8(17-18-12(20)4-5-15)6-13(21)16-9-2-3-10(14)11(7-9)19(22)23/h2-3,7H,4,6H2,1H3,(H,16,21)(H,18,20)
InChIKeyJERGBZRTANBIFL-UHFFFAOYSA-N
MW337.72 g/mol
LogP1.98
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide

N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide (PubChem CID 4000024) has the molecular formula C13H12ClN5O4 and a molecular weight of 337.72 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
PubChem CID4000024
Molecular FormulaC13H12ClN5O4
Molecular Weight337.72 g/mol
Exact Mass337.06
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
SMILESCC(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)=NNC(=O)CC#N
InChIInChI=1S/C13H12ClN5O4/c1-8(17-18-12(20)4-5-15)6-13(21)16-9-2-3-10(14)11(7-9)19(22)23/h2-3,7H,4,6H2,1H3,(H,16,21)(H,18,20)
InChIKeyJERGBZRTANBIFL-UHFFFAOYSA-N
XLogP1.98
TPSA137.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-[4-(4-chloro-3-nitroanilino)-4-oxobutan-2-ylidene]amino]-3-hydroxybenzamide
CID 6246412
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
3-chloro-N-[(E)-[4-(4-iodoanilino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 46501897
N-[(Z)-[4-(4-carbamoylanilino)-4-oxobutan-2-ylidene]amino]-3-chloro-4-nitrobenzamide
CID 6154320
3-chloro-N-[(Z)-[4-(naphthalen-2-ylamino)-4-oxobutan-2-ylidene]amino]-4-nitrobenzamide
CID 98155821
2-cyano-N-(4-iodo-3-nitrophenyl)acetamide
CID 168520377
N-(3,4-dichlorophenyl)-3-(propanoylhydrazinylidene)butanamide
CID 546204
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
CID 168524152
3-chloro-4-nitro-N-[(E)-[4-(3-nitroanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 46501899
2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132
2-(4-chloro-3-nitroanilino)-N-(3-cyanophenyl)acetamide
CID 4849504

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide (CID 4000024) is N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide is CC(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)=NNC(=O)CC#N.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide?
The InChIKey is JERGBZRTANBIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O4/c1-8(17-18-12(20)4-5-15)6-13(21)16-9-2-3-10(14)11(7-9)19(22)23/h2-3,7H,4,6H2,1H3,(H,16,21)(H,18,20).
What are the key properties of N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide?
N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide has a molecular weight of 337.72 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide is sourced from PubChem (CID 4000024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).