3-[(3-chloro-4-nitroanilino)methyl]benzamide

C14H12ClN3O3 — CID 82863102

IUPAC3-[(3-chloro-4-nitroanilino)methyl]benzamide
SMILESNC(=O)c1cccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)c1
InChIInChI=1S/C14H12ClN3O3/c15-12-7-11(4-5-13(12)18(20)21)17-8-9-2-1-3-10(6-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyIEVSFONUOFRELU-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.96
Rot. Bonds5

About 3-[(3-chloro-4-nitroanilino)methyl]benzamide

3-[(3-chloro-4-nitroanilino)methyl]benzamide (PubChem CID 82863102) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-[(3-chloro-4-nitroanilino)methyl]benzamide.

Molecular Properties

Compound Name3-[(3-chloro-4-nitroanilino)methyl]benzamide
PubChem CID82863102
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name3-[(3-chloro-4-nitroanilino)methyl]benzamide
SMILESNC(=O)c1cccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)c1
InChIInChI=1S/C14H12ClN3O3/c15-12-7-11(4-5-13(12)18(20)21)17-8-9-2-1-3-10(6-9)14(16)19/h1-7,17H,8H2,(H2,16,19)
InChIKeyIEVSFONUOFRELU-UHFFFAOYSA-N
XLogP2.96
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methyl-4-nitroanilino)methyl]benzamide
CID 60969386
3-[(4-bromo-3-nitroanilino)methyl]benzamide
CID 79758727
3-[(4-chloro-3-fluoroanilino)methyl]benzamide
CID 61467366
3-[(3,5-dichloroanilino)methyl]benzamide
CID 28576195
3-[(3-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893894
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-nitroaniline
CID 106817045
3-[2-(3-cyano-4-nitroanilino)ethyl]benzamide
CID 75523656
3-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 82864531
3-[(naphthalen-2-ylamino)methyl]benzamide
CID 43533069
2,6-dibromo-4-[(3-chloro-4-nitroanilino)methyl]phenol
CID 107741009
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-nitroanilino)methyl]benzamide?
The IUPAC name of 3-[(3-chloro-4-nitroanilino)methyl]benzamide (CID 82863102) is 3-[(3-chloro-4-nitroanilino)methyl]benzamide.
What is the SMILES notation for 3-[(3-chloro-4-nitroanilino)methyl]benzamide?
The canonical SMILES for 3-[(3-chloro-4-nitroanilino)methyl]benzamide is NC(=O)c1cccc(CNc2ccc([N+](=O)[O-])c(Cl)c2)c1.
What is the InChIKey of 3-[(3-chloro-4-nitroanilino)methyl]benzamide?
The InChIKey is IEVSFONUOFRELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-12-7-11(4-5-13(12)18(20)21)17-8-9-2-1-3-10(6-9)14(16)19/h1-7,17H,8H2,(H2,16,19).
What are the key properties of 3-[(3-chloro-4-nitroanilino)methyl]benzamide?
3-[(3-chloro-4-nitroanilino)methyl]benzamide has a molecular weight of 305.72 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-nitroanilino)methyl]benzamide is sourced from PubChem (CID 82863102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).