2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile

C12H14ClN3O2 — CID 62101935

IUPAC2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-2-6-15(7-5-14)9-10-3-4-11(13)8-12(10)16(17)18/h3-4,8H,2,6-7,9H2,1H3
InChIKeyUDPIBVVVAXFBDN-UHFFFAOYSA-N
MW267.72 g/mol
LogP2.98
Rot. Bonds6

About 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile

2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile (PubChem CID 62101935) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
PubChem CID62101935
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O2/c1-2-6-15(7-5-14)9-10-3-4-11(13)8-12(10)16(17)18/h3-4,8H,2,6-7,9H2,1H3
InChIKeyUDPIBVVVAXFBDN-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

2-[(2-chloro-6-nitrophenyl)methyl-propylamino]acetonitrile
CID 63747342
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
CID 12861903
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile
CID 115598248
3-[(4-bromo-2-nitrophenyl)methyl-ethylamino]propanenitrile
CID 114381576
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79421546
1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65379317
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile
CID 62100231
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile (CID 62101935) is 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile is CCCN(CC#N)Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile?
The InChIKey is UDPIBVVVAXFBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c1-2-6-15(7-5-14)9-10-3-4-11(13)8-12(10)16(17)18/h3-4,8H,2,6-7,9H2,1H3.
What are the key properties of 2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile?
2-[(4-chloro-2-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-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile is sourced from PubChem (CID 62101935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).