2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide

C18H15ClN2O5 — CID 108743013

IUPAC2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2O1
InChIInChI=1S/C18H15ClN2O5/c1-18(2)9-15(22)13-7-10(3-6-16(13)26-18)20-17(23)12-8-11(21(24)25)4-5-14(12)19/h3-8H,9H2,1-2H3,(H,20,23)
InChIKeyQLHPERPRFZAPAB-UHFFFAOYSA-N
MW374.78 g/mol
LogP4.24
Rot. Bonds3

About 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide

2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide (PubChem CID 108743013) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
PubChem CID108743013
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide
SMILESCC1(C)CC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2O1
InChIInChI=1S/C18H15ClN2O5/c1-18(2)9-15(22)13-7-10(3-6-16(13)26-18)20-17(23)12-8-11(21(24)25)4-5-14(12)19/h3-8H,9H2,1-2H3,(H,20,23)
InChIKeyQLHPERPRFZAPAB-UHFFFAOYSA-N
XLogP4.24
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 108742963
5-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-methoxybenzamide
CID 108765396
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 108742981
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108742995
4-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-nitrobenzenesulfonamide
CID 108783241
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412586
2-chloro-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-nitrobenzamide
CID 8928445
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805246
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
CID 40887445
N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)pyridine-3-carboxamide
CID 108765324
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide (CID 108743013) is 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide is CC1(C)CC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)ccc2O1.
What is the InChIKey of 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide?
The InChIKey is QLHPERPRFZAPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-18(2)9-15(22)13-7-10(3-6-16(13)26-18)20-17(23)12-8-11(21(24)25)4-5-14(12)19/h3-8H,9H2,1-2H3,(H,20,23).
What are the key properties of 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide?
2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide has a molecular weight of 374.78 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-5-nitrobenzamide is sourced from PubChem (CID 108743013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).