4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide

C15H14ClN3O3 — CID 874387

IUPAC4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14ClN3O3/c1-18(2)12-6-4-11(5-7-12)17-15(20)10-3-8-13(16)14(9-10)19(21)22/h3-9H,1-2H3,(H,17,20)
InChIKeyFTHFMYNYEBWPCI-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.57
Rot. Bonds4

About 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide

4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide (PubChem CID 874387) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
PubChem CID874387
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide
SMILESCN(C)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H14ClN3O3/c1-18(2)12-6-4-11(5-7-12)17-15(20)10-3-8-13(16)14(9-10)19(21)22/h3-9H,1-2H3,(H,17,20)
InChIKeyFTHFMYNYEBWPCI-UHFFFAOYSA-N
XLogP3.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-4-chloro-3-nitrobenzamide
CID 17111352
4-chloro-N-[4-[[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3385354
N-(4-chlorophenyl)-4-(dimethylamino)-3-nitrobenzamide
CID 7900586
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
3-chloro-N-(4-chloro-3-nitrophenyl)-4-iodobenzamide
CID 103221361
4-chloro-N-[3-[4-(dimethylamino)phenyl]propyl]-3-nitrobenzamide
CID 16889873
4-chloro-N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzamide
CID 43956043

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide (CID 874387) is 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide is CN(C)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide?
The InChIKey is FTHFMYNYEBWPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c1-18(2)12-6-4-11(5-7-12)17-15(20)10-3-8-13(16)14(9-10)19(21)22/h3-9H,1-2H3,(H,17,20).
What are the key properties of 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide?
4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide has a molecular weight of 319.75 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(dimethylamino)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 874387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).