2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine

C9H11ClN4O2 — CID 57013624

IUPAC2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
SMILESC/C(=N\Cc1ccc(Cl)nc1)C(N)[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2/c1-6(9(11)14(15)16)12-4-7-2-3-8(10)13-5-7/h2-3,5,9H,4,11H2,1H3/b12-6+
InChIKeyASRIKGPQHBPBNS-WUXMJOGZSA-N
MW242.67 g/mol
LogP1.26
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine

2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine (PubChem CID 57013624) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
PubChem CID57013624
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Name2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine
SMILESC/C(=N\Cc1ccc(Cl)nc1)C(N)[N+](=O)[O-]
InChIInChI=1S/C9H11ClN4O2/c1-6(9(11)14(15)16)12-4-7-2-3-8(10)13-5-7/h2-3,5,9H,4,11H2,1H3/b12-6+
InChIKeyASRIKGPQHBPBNS-WUXMJOGZSA-N
XLogP1.26
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N'-[(6-chloro-3-pyridinyl)methyl]ethanimidamide
CID 22461898
N-amino-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethanimidamide
CID 54282921
2-[(6-chloro-3-pyridinyl)methyl]-1,1-diethylguanidine;hydroiodide
CID 111041924
2-[(6-chloro-3-pyridinyl)methyl]-1-methoxyguanidine
CID 143232776
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
1-(6-chloro-3-pyridinyl)-N-ethyl-3-nitropropan-2-imine
CID 91379338
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
CID 173269844
(E)-3-(6-chloro-3-pyridinyl)-1-nitroprop-1-en-2-amine;ethane
CID 142918977
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]nitramide;propan-2-one
CID 136598165
(NE)-N-[1-[(6-chloro-3-pyridinyl)methyl]-3-(2-oxopropyl)imidazolidin-2-ylidene]nitramide
CID 91212945

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine (CID 57013624) is 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine is C/C(=N\Cc1ccc(Cl)nc1)C(N)[N+](=O)[O-].
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine?
The InChIKey is ASRIKGPQHBPBNS-WUXMJOGZSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-6(9(11)14(15)16)12-4-7-2-3-8(10)13-5-7/h2-3,5,9H,4,11H2,1H3/b12-6+.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine?
2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine has a molecular weight of 242.67 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylimino]-1-nitropropan-1-amine is sourced from PubChem (CID 57013624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).