N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide

C14H12N2O5 — CID 172904148

IUPACN-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide
SMILESO=C(NCC1CC1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1
InChIInChI=1S/C14H12N2O5/c17-13(15-7-8-1-2-8)12-6-9-5-10(16(19)20)3-4-11(9)14(18)21-12/h3-6,8H,1-2,7H2,(H,15,17)
InChIKeyYODWOZCWTVXXGQ-UHFFFAOYSA-N
MW288.26 g/mol
LogP1.84
Rot. Bonds4

About N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide

N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide (PubChem CID 172904148) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide
PubChem CID172904148
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC NameN-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide
SMILESO=C(NCC1CC1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1
InChIInChI=1S/C14H12N2O5/c17-13(15-7-8-1-2-8)12-6-9-5-10(16(19)20)3-4-11(9)14(18)21-12/h3-6,8H,1-2,7H2,(H,15,17)
InChIKeyYODWOZCWTVXXGQ-UHFFFAOYSA-N
XLogP1.84
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 51.84
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

6-nitro-1-oxo-N-(2-phenoxyethyl)isochromene-3-carboxamide
CID 175652000
N-(cyclohexylmethyl)-6-fluoro-1-oxoisochromene-3-carboxamide
CID 172904534
N-cyclopropyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904128
N-(cyclohexylmethyl)-6-nitro-2-oxochromene-3-carboxamide
CID 22299683
N-(6-chloro-3-pyridinyl)-6-nitro-1-oxoisochromene-3-carboxamide
CID 175651911
tert-butyl 3-[(6-nitro-1-oxoisochromene-3-carbonyl)amino]piperidine-1-carboxylate
CID 175651651
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
N-[(4-chlorocyclohexyl)methyl]-4-nitrobenzamide
CID 106133527
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
CID 106122720
N,N-dimethyl-7-nitro-1-oxoisochromene-3-carboxamide
CID 172904375

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide (CID 172904148) is N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide is O=C(NCC1CC1)c1cc2cc([N+](=O)[O-])ccc2c(=O)o1.
What is the InChIKey of N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide?
The InChIKey is YODWOZCWTVXXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c17-13(15-7-8-1-2-8)12-6-9-5-10(16(19)20)3-4-11(9)14(18)21-12/h3-6,8H,1-2,7H2,(H,15,17).
What are the key properties of N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide?
N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide has a molecular weight of 288.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-nitro-1-oxoisochromene-3-carboxamide is sourced from PubChem (CID 172904148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).