3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide

C17H18ClN3O3 — CID 9251606

IUPAC3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN3O3/c1-3-20(4-2)17(22)12-6-5-7-14(10-12)19-15-9-8-13(18)11-16(15)21(23)24/h5-11,19H,3-4H2,1-2H3
InChIKeyQIXUZRZDCRYMAP-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.47
Rot. Bonds6

About 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide

3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide (PubChem CID 9251606) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide.

Molecular Properties

Compound Name3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide
PubChem CID9251606
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1cccc(Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C17H18ClN3O3/c1-3-20(4-2)17(22)12-6-5-7-14(10-12)19-15-9-8-13(18)11-16(15)21(23)24/h5-11,19H,3-4H2,1-2H3
InChIKeyQIXUZRZDCRYMAP-UHFFFAOYSA-N
XLogP4.47
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide?
The IUPAC name of 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide (CID 9251606) is 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide.
What is the SMILES notation for 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide?
The canonical SMILES for 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide is CCN(CC)C(=O)c1cccc(Nc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide?
The InChIKey is QIXUZRZDCRYMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-3-20(4-2)17(22)12-6-5-7-14(10-12)19-15-9-8-13(18)11-16(15)21(23)24/h5-11,19H,3-4H2,1-2H3.
What are the key properties of 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide?
3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide has a molecular weight of 347.80 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-nitroanilino)-N,N-diethylbenzamide is sourced from PubChem (CID 9251606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).