N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide

C12H10N2O5 — CID 172904375

IUPACN,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide
SMILESCN(C)C(=O)c1cc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C12H10N2O5/c1-13(2)11(15)10-5-7-3-4-8(14(17)18)6-9(7)12(16)19-10/h3-6H,1-2H3
InChIKeyIUHTVVVUYIFXLN-UHFFFAOYSA-N
MW262.22 g/mol
LogP1.40
Rot. Bonds2

About N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide

N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide (PubChem CID 172904375) has the molecular formula C12H10N2O5 and a molecular weight of 262.22 g/mol. Its IUPAC name is N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide
PubChem CID172904375
Molecular FormulaC12H10N2O5
Molecular Weight262.22 g/mol
Exact Mass262.06
IUPAC NameN,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide
SMILESCN(C)C(=O)c1cc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C12H10N2O5/c1-13(2)11(15)10-5-7-3-4-8(14(17)18)6-9(7)12(16)19-10/h3-6H,1-2H3
InChIKeyIUHTVVVUYIFXLN-UHFFFAOYSA-N
XLogP1.40
TPSA93.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 51.40
H-Bond Donors ≤ 50
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 N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide 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

N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904128
N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
CID 175652016
N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
CID 4903893
N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide
CID 172904148
7-bromo-N-[(2R)-1-hydroxypropan-2-yl]-N-methyl-1-oxoisochromene-3-carboxamide
CID 154788824
4-methyl-6-nitro-2-oxochromene-3-carboxylic acid
CID 122370130
4-amino-3,6-dinitrochromen-2-one
CID 4118754
6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
CID 175652000
N-methyl-6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 4914940
N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide
CID 175651911
2-bromo-1-(6-nitro-1-benzofuran-2-yl)ethanone
CID 150565982
4-hydroxy-6-nitronaphthalene-2-carboxylic acid
CID 12788607

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide (CID 172904375) is N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide is CN(C)C(=O)c1cc2ccc([N+](=O)[O-])cc2c(=O)o1.
What is the InChIKey of N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide?
The InChIKey is IUHTVVVUYIFXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O5/c1-13(2)11(15)10-5-7-3-4-8(14(17)18)6-9(7)12(16)19-10/h3-6H,1-2H3.
What are the key properties of N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide?
N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide has a molecular weight of 262.22 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172904375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).