1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile

C14H14N2O3 — CID 65392960

IUPAC1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESCc1c(CC2(C#N)CCCC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-10-11(4-2-5-12(10)16(18)19)8-14(9-15)7-3-6-13(14)17/h2,4-5H,3,6-8H2,1H3
InChIKeySRRROWFJBKJICB-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.71
Rot. Bonds3

About 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile

1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile (PubChem CID 65392960) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
PubChem CID65392960
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
SMILESCc1c(CC2(C#N)CCCC2=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-10-11(4-2-5-12(10)16(18)19)8-14(9-15)7-3-6-13(14)17/h2,4-5H,3,6-8H2,1H3
InChIKeySRRROWFJBKJICB-UHFFFAOYSA-N
XLogP2.71
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[(3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile
CID 65395035
1-[(4-methoxy-3-nitrophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65393367
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058
3-acetyl-3-[(2-methyl-3-nitrophenyl)methyl]oxolan-2-one
CID 103343631
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588
N,N-dimethyl-1-[[(2-methyl-3-nitrophenyl)methylamino]methyl]cyclopentan-1-amine
CID 83113145
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
CID 165461369
3-[(2-methyl-3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740800
[1-[(2-methyl-3-nitrophenyl)methylamino]cyclopentyl]methanol
CID 62517939
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
CID 65376611

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile (CID 65392960) is 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile is Cc1c(CC2(C#N)CCCC2=O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
The InChIKey is SRRROWFJBKJICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-10-11(4-2-5-12(10)16(18)19)8-14(9-15)7-3-6-13(14)17/h2,4-5H,3,6-8H2,1H3.
What are the key properties of 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile?
1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile has a molecular weight of 258.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-nitrophenyl)methyl]-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 65392960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).