2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile

C12H14ClN3O2 — CID 63747342

IUPAC2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-2-7-15(8-6-14)9-10-11(13)4-3-5-12(10)16(17)18/h3-5H,2,7-9H2,1H3
InChIKeySHHNLETVKHWZAP-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.98
Rot. Bonds6

About 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile

2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile (PubChem CID 63747342) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
PubChem CID63747342
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-2-7-15(8-6-14)9-10-11(13)4-3-5-12(10)16(17)18/h3-5H,2,7-9H2,1H3
InChIKeySHHNLETVKHWZAP-UHFFFAOYSA-N
XLogP2.98
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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

3-[(2-chloro-6-nitrophenyl)methyl-ethylamino]propanenitrile
CID 55243812
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 113285782
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
CID 55241491
2-[cyanomethyl-[[2-(ethylamino)-3-nitrophenyl]methyl]amino]acetonitrile
CID 107350737
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-chloro-2-(3-chlorohexyl)-3-nitrobenzene
CID 63746685
1-[(2-chloro-6-nitrophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 65377250
1-[(2-chloro-6-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390504
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile?
The IUPAC name of 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile (CID 63747342) is 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile.
What is the SMILES notation for 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile?
The canonical SMILES for 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile is CCCN(CC#N)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile?
The InChIKey is SHHNLETVKHWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-2-7-15(8-6-14)9-10-11(13)4-3-5-12(10)16(17)18/h3-5H,2,7-9H2,1H3.
What are the key properties of 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile?
2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile has a molecular weight of 267.72 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile is sourced from PubChem (CID 63747342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).