6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine

C11H14ClN3O3 — CID 103989755

IUPAC6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine
SMILESCOC1(CNc2cc([N+](=O)[O-])cc(Cl)n2)CCC1
InChIInChI=1S/C11H14ClN3O3/c1-18-11(3-2-4-11)7-13-10-6-8(15(16)17)5-9(12)14-10/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyQPPOVIVWAGQKHD-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.62
Rot. Bonds5

About 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine

6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine (PubChem CID 103989755) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine
PubChem CID103989755
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine
SMILESCOC1(CNc2cc([N+](=O)[O-])cc(Cl)n2)CCC1
InChIInChI=1S/C11H14ClN3O3/c1-18-11(3-2-4-11)7-13-10-6-8(15(16)17)5-9(12)14-10/h5-6H,2-4,7H2,1H3,(H,13,14)
InChIKeyQPPOVIVWAGQKHD-UHFFFAOYSA-N
XLogP2.62
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine?
The IUPAC name of 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine (CID 103989755) is 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine.
What is the SMILES notation for 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine?
The canonical SMILES for 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine is COC1(CNc2cc([N+](=O)[O-])cc(Cl)n2)CCC1.
What is the InChIKey of 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine?
The InChIKey is QPPOVIVWAGQKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-18-11(3-2-4-11)7-13-10-6-8(15(16)17)5-9(12)14-10/h5-6H,2-4,7H2,1H3,(H,13,14).
What are the key properties of 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine?
6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine has a molecular weight of 271.70 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine is sourced from PubChem (CID 103989755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).