1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile

C12H14BN3O2 — CID 170951709

IUPAC1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1N1CCB(C#N)CC1
InChIInChI=1S/C12H14BN3O2/c1-10-8-11(16(17)18)2-3-12(10)15-6-4-13(9-14)5-7-15/h2-3,8H,4-7H2,1H3
InChIKeyWCJBQRDDTSCDBK-UHFFFAOYSA-N
MW243.08 g/mol
LogP2.28
Rot. Bonds2

About 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile

1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile (PubChem CID 170951709) has the molecular formula C12H14BN3O2 and a molecular weight of 243.08 g/mol. Its IUPAC name is 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile.

Molecular Properties

Compound Name1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
PubChem CID170951709
Molecular FormulaC12H14BN3O2
Molecular Weight243.08 g/mol
Exact Mass243.12
IUPAC Name1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1N1CCB(C#N)CC1
InChIInChI=1S/C12H14BN3O2/c1-10-8-11(16(17)18)2-3-12(10)15-6-4-13(9-14)5-7-15/h2-3,8H,4-7H2,1H3
InChIKeyWCJBQRDDTSCDBK-UHFFFAOYSA-N
XLogP2.28
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.08
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
6,6-dimethyl-3-(2-methyl-4-nitrophenyl)-3-azabicyclo[3.1.0]hexane
CID 133341058
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555
3,3-dimethyl-1-(2-methyl-4-nitrophenyl)piperazine
CID 82994396
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
CID 59597809
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
2-[4-(2-methyl-4-nitrophenyl)-1,4-diazepan-1-yl]acetic acid
CID 62824502

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile?
The IUPAC name of 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile (CID 170951709) is 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile.
What is the SMILES notation for 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile?
The canonical SMILES for 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile is Cc1cc([N+](=O)[O-])ccc1N1CCB(C#N)CC1.
What is the InChIKey of 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile?
The InChIKey is WCJBQRDDTSCDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN3O2/c1-10-8-11(16(17)18)2-3-12(10)15-6-4-13(9-14)5-7-15/h2-3,8H,4-7H2,1H3.
What are the key properties of 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile?
1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile has a molecular weight of 243.08 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-nitrophenyl)-1,4-azaborinane-4-carbonitrile is sourced from PubChem (CID 170951709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).