N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid

C11H15N3O4 — CID 175490829

IUPACN-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid
SMILESCc1ccc([N+](=O)[O-])c(NCC2CC2)n1.O=CO
InChIInChI=1S/C10H13N3O2.CH2O2/c1-7-2-5-9(13(14)15)10(12-7)11-6-8-3-4-8;2-1-3/h2,5,8H,3-4,6H2,1H3,(H,11,12);1H,(H,2,3)
InChIKeyXEMGVIZFNPEBJO-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.82
Rot. Bonds4

About N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid

N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid (PubChem CID 175490829) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid
PubChem CID175490829
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC NameN-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid
SMILESCc1ccc([N+](=O)[O-])c(NCC2CC2)n1.O=CO
InChIInChI=1S/C10H13N3O2.CH2O2/c1-7-2-5-9(13(14)15)10(12-7)11-6-8-3-4-8;2-1-3/h2,5,8H,3-4,6H2,1H3,(H,11,12);1H,(H,2,3)
InChIKeyXEMGVIZFNPEBJO-UHFFFAOYSA-N
XLogP1.82
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;N-(2-methoxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 175490837
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-methyl-3-nitropyridin-2-amine
CID 81139026
N-[3-(cyclopropylmethoxy)propyl]-6-methyl-3-nitropyridin-2-amine
CID 103779538
6-chloro-N-[(4-methylcyclohexyl)methyl]-3-nitropyridin-2-amine
CID 63549781
N-(2-cyclopentyloxyethyl)-6-methyl-3-nitropyridin-2-amine
CID 81138260
2-N-(cyclopentylmethyl)-6-N-ethyl-3-nitropyridine-2,6-diamine
CID 80783377
6-methyl-N-(2-methylpropyl)-3-nitropyridin-2-amine
CID 81138941
6-chloro-3-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 63705752
3-[[[6-(ethylamino)-3-nitro-2-pyridinyl]amino]methyl]cyclopentan-1-ol
CID 106138108
N-tert-butyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]acetamide
CID 81333468
6-[(6-methyl-3-nitro-2-pyridinyl)amino]hexan-1-ol
CID 103918195
1-[[(6-methyl-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312206

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid?
The IUPAC name of N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid (CID 175490829) is N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid?
The canonical SMILES for N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid is Cc1ccc([N+](=O)[O-])c(NCC2CC2)n1.O=CO.
What is the InChIKey of N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid?
The InChIKey is XEMGVIZFNPEBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.CH2O2/c1-7-2-5-9(13(14)15)10(12-7)11-6-8-3-4-8;2-1-3/h2,5,8H,3-4,6H2,1H3,(H,11,12);1H,(H,2,3).
What are the key properties of N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid?
N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid has a molecular weight of 253.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-methyl-3-nitropyridin-2-amine;formic acid is sourced from PubChem (CID 175490829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).