2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile

C16H16N4O3 — CID 133459984

IUPAC2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCOC1(CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CCC1
InChIInChI=1S/C16H16N4O3/c1-23-16(5-2-6-16)10-18-15-7-11(9-17)13-8-12(20(21)22)3-4-14(13)19-15/h3-4,7-8H,2,5-6,10H2,1H3,(H,18,19)
InChIKeyKLXAZSFSVCBFBZ-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.00
Rot. Bonds5

About 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile

2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile (PubChem CID 133459984) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
PubChem CID133459984
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile
SMILESCOC1(CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CCC1
InChIInChI=1S/C16H16N4O3/c1-23-16(5-2-6-16)10-18-15-7-11(9-17)13-8-12(20(21)22)3-4-14(13)19-15/h3-4,7-8H,2,5-6,10H2,1H3,(H,18,19)
InChIKeyKLXAZSFSVCBFBZ-UHFFFAOYSA-N
XLogP3.00
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4-methoxybutylamino)-6-nitroquinoline-4-carbonitrile
CID 133317091
6-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitropyridin-2-amine
CID 103989755
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylamino]-6-nitroquinoline-4-carbonitrile
CID 133459187
2-(3-methylsulfinylpropylamino)-6-nitroquinoline-4-carbonitrile
CID 133321647
3-[(4-cyano-6-nitroquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 133318104
2-[2-[(1-methylpyrazol-3-yl)amino]ethylamino]-6-nitroquinoline-4-carbonitrile
CID 100710647
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-6-nitroquinolin-4-amine
CID 75476726
4-[[(4-cyano-6-nitroquinolin-2-yl)amino]methyl]-N-cyclopropylbenzenesulfonamide
CID 133317649
2-[[(2S)-1-hydroxybutan-2-yl]amino]-6-nitroquinoline-4-carbonitrile
CID 133434507
2-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-6-nitroquinoline-4-carbonitrile
CID 133406244
6-nitro-2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]quinoline-4-carbonitrile
CID 133439483
4-[(4-cyano-6-nitroquinolin-2-yl)amino]-4-methylpentanoic acid
CID 122059125

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile?
The IUPAC name of 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile (CID 133459984) is 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile.
What is the SMILES notation for 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile?
The canonical SMILES for 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile is COC1(CNc2cc(C#N)c3cc([N+](=O)[O-])ccc3n2)CCC1.
What is the InChIKey of 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile?
The InChIKey is KLXAZSFSVCBFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-23-16(5-2-6-16)10-18-15-7-11(9-17)13-8-12(20(21)22)3-4-14(13)19-15/h3-4,7-8H,2,5-6,10H2,1H3,(H,18,19).
What are the key properties of 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile?
2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methoxycyclobutyl)methylamino]-6-nitroquinoline-4-carbonitrile is sourced from PubChem (CID 133459984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).