2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide

C14H9ClN4O8 — CID 17358222

IUPAC2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O8/c1-27-13-11(18(23)24)4-7(5-12(13)19(25)26)16-14(20)9-6-8(17(21)22)2-3-10(9)15/h2-6H,1H3,(H,16,20)
InChIKeyVCYUXGQXBKETBT-UHFFFAOYSA-N
MW396.70 g/mol
LogP3.33
Rot. Bonds6

About 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide

2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide (PubChem CID 17358222) has the molecular formula C14H9ClN4O8 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
PubChem CID17358222
Molecular FormulaC14H9ClN4O8
Molecular Weight396.70 g/mol
Exact Mass396.01
IUPAC Name2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide
SMILESCOc1c([N+](=O)[O-])cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H9ClN4O8/c1-27-13-11(18(23)24)4-7(5-12(13)19(25)26)16-14(20)9-6-8(17(21)22)2-3-10(9)15/h2-6H,1H3,(H,16,20)
InChIKeyVCYUXGQXBKETBT-UHFFFAOYSA-N
XLogP3.33
TPSA167.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.70
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-chloro-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17358480
3,5-dichloro-4-methoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 17050523
2-chloro-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-5-nitrobenzamide
CID 26252770
2-chloro-N-[4-[(2-methoxyacetyl)amino]phenyl]-5-nitrobenzamide
CID 46568580
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
2,4-dimethoxy-N-(4-methoxy-3,5-dinitrophenyl)benzamide
CID 5304694
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-(4-chlorophenyl)-2-methoxy-5-nitrobenzamide
CID 9043665
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
2-chloro-N-(2-methyl-4-pyridinyl)-5-nitrobenzamide
CID 78955439
2-chloro-N-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-nitrophenyl]-5-nitrobenzamide
CID 58737129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide (CID 17358222) is 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide is COc1c([N+](=O)[O-])cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide?
The InChIKey is VCYUXGQXBKETBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O8/c1-27-13-11(18(23)24)4-7(5-12(13)19(25)26)16-14(20)9-6-8(17(21)22)2-3-10(9)15/h2-6H,1H3,(H,16,20).
What are the key properties of 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide?
2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide has a molecular weight of 396.70 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxy-3,5-dinitrophenyl)-5-nitrobenzamide is sourced from PubChem (CID 17358222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).