2,4-dinitroaniline;4-nitrobenzoyl chloride

C13H9ClN4O7 — CID 161258688

IUPAC2,4-dinitroaniline;4-nitrobenzoyl chloride
SMILESNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4ClNO3.C6H5N3O4/c8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-4H;1-3H,7H2
InChIKeyVCGPVLHPACEGLT-UHFFFAOYSA-N
MW368.69 g/mol
LogP3.06
Rot. Bonds4

About 2,4-dinitroaniline;4-nitrobenzoyl chloride

2,4-dinitroaniline;4-nitrobenzoyl chloride (PubChem CID 161258688) has the molecular formula C13H9ClN4O7 and a molecular weight of 368.69 g/mol. Its IUPAC name is 2,4-dinitroaniline;4-nitrobenzoyl chloride.

Molecular Properties

Compound Name2,4-dinitroaniline;4-nitrobenzoyl chloride
PubChem CID161258688
Molecular FormulaC13H9ClN4O7
Molecular Weight368.69 g/mol
Exact Mass368.02
IUPAC Name2,4-dinitroaniline;4-nitrobenzoyl chloride
SMILESNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H4ClNO3.C6H5N3O4/c8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-4H;1-3H,7H2
InChIKeyVCGPVLHPACEGLT-UHFFFAOYSA-N
XLogP3.06
TPSA172.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.69
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

2,4-dinitroaniline;sulfuric acid
CID 174852217
bis(4-amino-3-nitrophenyl)methanone;dihydrochloride
CID 143823291
2-aminobenzoic acid;4-nitrobenzoyl chloride
CID 174961509
4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
2,5-dinitrobenzoyl chloride
CID 13033217
4-chloro-2-nitroaniline
CID 6979
N-(2,3-dinitrophenyl)-N-nitronitramide;4-nitrobenzoyl chloride
CID 88763823
N-(4-amino-2-nitrophenyl)-4-nitrobenzamide
CID 3089914
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
4-amino-N-(3,5-dichlorophenyl)-3-nitrobenzamide
CID 60631186
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
4-(4-chlorophenyl)-2-nitroaniline
CID 10776983

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitroaniline;4-nitrobenzoyl chloride?
The IUPAC name of 2,4-dinitroaniline;4-nitrobenzoyl chloride (CID 161258688) is 2,4-dinitroaniline;4-nitrobenzoyl chloride.
What is the SMILES notation for 2,4-dinitroaniline;4-nitrobenzoyl chloride?
The canonical SMILES for 2,4-dinitroaniline;4-nitrobenzoyl chloride is Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,4-dinitroaniline;4-nitrobenzoyl chloride?
The InChIKey is VCGPVLHPACEGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO3.C6H5N3O4/c8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-4H;1-3H,7H2.
What are the key properties of 2,4-dinitroaniline;4-nitrobenzoyl chloride?
2,4-dinitroaniline;4-nitrobenzoyl chloride has a molecular weight of 368.69 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitroaniline;4-nitrobenzoyl chloride is sourced from PubChem (CID 161258688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).