2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide

C11H14Cl2N4O3 — CID 10018961

IUPAC2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide
SMILESNC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1N
InChIInChI=1S/C11H14Cl2N4O3/c12-1-3-16(4-2-13)9-5-7(11(15)18)8(14)6-10(9)17(19)20/h5-6H,1-4,14H2,(H2,15,18)
InChIKeyJOCRWAFKANLGGY-UHFFFAOYSA-N
MW321.16 g/mol
LogP1.56
Rot. Bonds7

About 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide

2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide (PubChem CID 10018961) has the molecular formula C11H14Cl2N4O3 and a molecular weight of 321.16 g/mol. Its IUPAC name is 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide
PubChem CID10018961
Molecular FormulaC11H14Cl2N4O3
Molecular Weight321.16 g/mol
Exact Mass320.04
IUPAC Name2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide
SMILESNC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1N
InChIInChI=1S/C11H14Cl2N4O3/c12-1-3-16(4-2-13)9-5-7(11(15)18)8(14)6-10(9)17(19)20/h5-6H,1-4,14H2,(H2,15,18)
InChIKeyJOCRWAFKANLGGY-UHFFFAOYSA-N
XLogP1.56
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide?
The IUPAC name of 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide (CID 10018961) is 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide.
What is the SMILES notation for 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide?
The canonical SMILES for 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide is NC(=O)c1cc(N(CCCl)CCCl)c([N+](=O)[O-])cc1N.
What is the InChIKey of 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide?
The InChIKey is JOCRWAFKANLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2N4O3/c12-1-3-16(4-2-13)9-5-7(11(15)18)8(14)6-10(9)17(19)20/h5-6H,1-4,14H2,(H2,15,18).
What are the key properties of 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide?
2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide has a molecular weight of 321.16 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[bis(2-chloroethyl)amino]-4-nitrobenzamide is sourced from PubChem (CID 10018961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).