2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine

C30H24Cl2N10O4 — CID 158243566

IUPAC2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
SMILES[C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1.[C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/2C15H12ClN5O2/c2*1-17-15(13-4-2-3-5-18-13)7-10(8-15)20-11-6-14(16)19-9-12(11)21(22)23/h2*2-6,9-10H,7-8H2,(H,19,20)
InChIKeyGFVSETUNLVIHKY-UHFFFAOYSA-N
MW659.49 g/mol
LogP6.85
Rot. Bonds8

About 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine

2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine (PubChem CID 158243566) has the molecular formula C30H24Cl2N10O4 and a molecular weight of 659.49 g/mol. Its IUPAC name is 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
PubChem CID158243566
Molecular FormulaC30H24Cl2N10O4
Molecular Weight659.49 g/mol
Exact Mass658.14
IUPAC Name2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
SMILES[C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1.[C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1
InChIInChI=1S/2C15H12ClN5O2/c2*1-17-15(13-4-2-3-5-18-13)7-10(8-15)20-11-6-14(16)19-9-12(11)21(22)23/h2*2-6,9-10H,7-8H2,(H,19,20)
InChIKeyGFVSETUNLVIHKY-UHFFFAOYSA-N
XLogP6.85
TPSA170.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.49
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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

1-Piperazineethanamine, 4-((4-chlorophenyl)-4-pyridinylmethyl)-N-(2,6-dimethyl-3-nitro-4-pyridinyl)-, tetrahydrochloride
CID 3066635
N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine
CID 3066636
6-(6-chloro-3-nitro-2-pyridinyl)-4-[(3S)-3-methylpiperidin-1-yl]-1,7-naphthyridine
CID 58387579
6-(6-Chloro-3-nitro-2-pyridinyl)-4-(3-methylpiperidin-1-yl)-1,7-naphthyridine
CID 76773623
3-[(2-Chloro-5-nitro-4-pyridinyl)amino]-1-pyridin-2-ylcyclobutane-1-carbonitrile
CID 87127490
1-[3-[(2-Chloro-5-nitro-4-pyridinyl)amino]-2-pyridinyl]cyclobutane-1-carbonitrile
CID 87127491
2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine
CID 123197620
6-(6-Chloro-3-nitro-2-pyridinyl)-4-piperidin-1-yl-1,7-naphthyridine
CID 141365960
[(3S)-1-[6-(6-chloro-3-nitro-2-pyridinyl)-1,7-naphthyridin-4-yl]piperidin-3-yl]carbamic acid
CID 141365963
2-Chloro-4-nitropyridine;4-nitro-2-pyridin-3-ylpyridine;pyridin-3-ylboronic acid
CID 157142554
2-Chloro-3,5-dinitropyridine;1,5-naphthyridin-3-amine;pyridine-3,5-diamine;hydrochloride
CID 157394695
2-chloro-N,N-diethyl-3-nitropyridin-4-amine;2,4-dichloro-3-nitropyridine;N,N-diethyl-3-nitro-2-prop-1-en-2-ylpyridin-4-amine;4-N,4-N-diethyl-2-propan-2-ylpyridine-3,4-diamine;N-ethylethanamine;molecular hydrogen;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 158219380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
The IUPAC name of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine (CID 158243566) is 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
The canonical SMILES for 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine is [C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1.[C-]#[N+]C1(c2ccccn2)CC(Nc2cc(Cl)ncc2[N+](=O)[O-])C1.
What is the InChIKey of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
The InChIKey is GFVSETUNLVIHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12ClN5O2/c2*1-17-15(13-4-2-3-5-18-13)7-10(8-15)20-11-6-14(16)19-9-12(11)21(22)23/h2*2-6,9-10H,7-8H2,(H,19,20).
What are the key properties of 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine?
2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine has a molecular weight of 659.49 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-isocyano-3-pyridin-2-ylcyclobutyl)-5-nitropyridin-4-amine is sourced from PubChem (CID 158243566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).