2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide

C14H12ClN3O3 — CID 67362358

IUPAC2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3/c15-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(18(20)21)7-13(12)16/h1-7H,8,16H2,(H,17,19)
InChIKeyQNFWENBOWGZOFX-UHFFFAOYSA-N
MW305.72 g/mol
LogP2.76
Rot. Bonds4

About 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide

2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide (PubChem CID 67362358) has the molecular formula C14H12ClN3O3 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
PubChem CID67362358
Molecular FormulaC14H12ClN3O3
Molecular Weight305.72 g/mol
Exact Mass305.06
IUPAC Name2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O3/c15-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(18(20)21)7-13(12)16/h1-7H,8,16H2,(H,17,19)
InChIKeyQNFWENBOWGZOFX-UHFFFAOYSA-N
XLogP2.76
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
CID 68813120
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
2-amino-N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 62073957
2-amino-4-bromo-N-[(4-chlorophenyl)methyl]benzamide
CID 79714993
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
2-amino-4-nitrobenzohydrazide
CID 3575645
2-(benzylamino)-N-[(4-chlorophenyl)methyl]-5-nitrobenzamide
CID 3296543
2-amino-N-[(4-chlorophenyl)methyl]-5-fluorobenzamide
CID 43245704
2-amino-4-chloro-N-[(4-ethylphenyl)methyl]benzamide
CID 106899083
2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide
CID 139228065
2-amino-N-[(4-chlorophenyl)methyl]benzamide
CID 7312564
2-chloro-4-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 8532984

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide (CID 67362358) is 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide is Nc1cc([N+](=O)[O-])ccc1C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide?
The InChIKey is QNFWENBOWGZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3/c15-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(18(20)21)7-13(12)16/h1-7H,8,16H2,(H,17,19).
What are the key properties of 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide?
2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide has a molecular weight of 305.72 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 67362358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).