5-amino-2-[bis(2-chloroethyl)amino]benzonitrile

C11H13Cl2N3 — CID 10515329

IUPAC5-amino-2-[bis(2-chloroethyl)amino]benzonitrile
SMILESN#Cc1cc(N)ccc1N(CCCl)CCCl
InChIInChI=1S/C11H13Cl2N3/c12-3-5-16(6-4-13)11-2-1-10(15)7-9(11)8-14/h1-2,7H,3-6,15H2
InChIKeyPDWWZNMVONFCCC-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.42
Rot. Bonds5

About 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile

5-amino-2-[bis(2-chloroethyl)amino]benzonitrile (PubChem CID 10515329) has the molecular formula C11H13Cl2N3 and a molecular weight of 258.15 g/mol. Its IUPAC name is 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[bis(2-chloroethyl)amino]benzonitrile
PubChem CID10515329
Molecular FormulaC11H13Cl2N3
Molecular Weight258.15 g/mol
Exact Mass257.05
IUPAC Name5-amino-2-[bis(2-chloroethyl)amino]benzonitrile
SMILESN#Cc1cc(N)ccc1N(CCCl)CCCl
InChIInChI=1S/C11H13Cl2N3/c12-3-5-16(6-4-13)11-2-1-10(15)7-9(11)8-14/h1-2,7H,3-6,15H2
InChIKeyPDWWZNMVONFCCC-UHFFFAOYSA-N
XLogP2.42
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile (CID 10515329) is 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile is N#Cc1cc(N)ccc1N(CCCl)CCCl.
What is the InChIKey of 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile?
The InChIKey is PDWWZNMVONFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3/c12-3-5-16(6-4-13)11-2-1-10(15)7-9(11)8-14/h1-2,7H,3-6,15H2.
What are the key properties of 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile?
5-amino-2-[bis(2-chloroethyl)amino]benzonitrile has a molecular weight of 258.15 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[bis(2-chloroethyl)amino]benzonitrile is sourced from PubChem (CID 10515329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).