N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide

C13H10N2O5 — CID 172904128

IUPACN-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
SMILESO=C(NC1CC1)c1cc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C13H10N2O5/c16-12(14-8-2-3-8)11-5-7-1-4-9(15(18)19)6-10(7)13(17)20-11/h1,4-6,8H,2-3H2,(H,14,16)
InChIKeyFNTMCNSBEFTZGO-UHFFFAOYSA-N
MW274.23 g/mol
LogP1.59
Rot. Bonds3

About N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide

N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide (PubChem CID 172904128) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
PubChem CID172904128
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC NameN-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
SMILESO=C(NC1CC1)c1cc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C13H10N2O5/c16-12(14-8-2-3-8)11-5-7-1-4-9(15(18)19)6-10(7)13(17)20-11/h1,4-6,8H,2-3H2,(H,14,16)
InChIKeyFNTMCNSBEFTZGO-UHFFFAOYSA-N
XLogP1.59
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 51.59
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'}

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Related Compounds

N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904375
N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide
CID 172904148
tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
CID 175651651
N-(3-methylsulfanylphenyl)-7-nitro-1-oxoisochromene-3-carboxamide
CID 175652016
N-cyclopropyl-6-methoxy-1-oxoisochromene-3-carboxamide
CID 172882109
N-(2-methyl-4-nitrophenyl)-1-oxoisochromene-3-carboxamide
CID 4903893
N-cyclopropyl-2-methoxy-5-nitrobenzamide
CID 9210144
2-chloro-N-[4-(methylamino)cyclohexyl]-5-nitrobenzamide
CID 79117755
N-cyclopropyl-2-(4-nitrophenyl)acetamide
CID 4249885
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
3-chloro-N-cyclopropyl-6-nitro-1-benzothiophene-2-carboxamide
CID 831416
N-(4-hydroxycyclohexyl)-2-iodo-5-nitrobenzamide
CID 43317546

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide (CID 172904128) is N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide is O=C(NC1CC1)c1cc2ccc([N+](=O)[O-])cc2c(=O)o1.
What is the InChIKey of N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide?
The InChIKey is FNTMCNSBEFTZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-12(14-8-2-3-8)11-5-7-1-4-9(15(18)19)6-10(7)13(17)20-11/h1,4-6,8H,2-3H2,(H,14,16).
What are the key properties of N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide?
N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide has a molecular weight of 274.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172904128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).