(2-chloro-4-iodo-5-nitrophenyl)methanamine

C7H6ClIN2O2 — CID 171020643

IUPAC(2-chloro-4-iodo-5-nitrophenyl)methanamine
SMILESNCc1cc([N+](=O)[O-])c(I)cc1Cl
InChIInChI=1S/C7H6ClIN2O2/c8-5-2-6(9)7(11(12)13)1-4(5)3-10/h1-2H,3,10H2
InChIKeyNBDKHLWXFKIRPA-UHFFFAOYSA-N
MW312.49 g/mol
LogP2.31
Rot. Bonds2

About (2-chloro-4-iodo-5-nitrophenyl)methanamine

(2-chloro-4-iodo-5-nitrophenyl)methanamine (PubChem CID 171020643) has the molecular formula C7H6ClIN2O2 and a molecular weight of 312.49 g/mol. Its IUPAC name is (2-chloro-4-iodo-5-nitrophenyl)methanamine.

Molecular Properties

Compound Name(2-chloro-4-iodo-5-nitrophenyl)methanamine
PubChem CID171020643
Molecular FormulaC7H6ClIN2O2
Molecular Weight312.49 g/mol
Exact Mass311.92
IUPAC Name(2-chloro-4-iodo-5-nitrophenyl)methanamine
SMILESNCc1cc([N+](=O)[O-])c(I)cc1Cl
InChIInChI=1S/C7H6ClIN2O2/c8-5-2-6(9)7(11(12)13)1-4(5)3-10/h1-2H,3,10H2
InChIKeyNBDKHLWXFKIRPA-UHFFFAOYSA-N
XLogP2.31
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-chloro-5-iodo-4-nitrophenyl)methanamine
CID 171020858
1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene
CID 171006891
(4-iodo-2-methoxy-5-nitrophenyl)methanamine
CID 171015558
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
1-chloro-2-fluoro-5-iodo-4-nitrobenzene
CID 131559689
(2-iodo-4-methyl-5-nitrophenyl)methanamine
CID 171018323
2-chloro-4-iodo-5-nitrobenzamide
CID 171004738
2-chloro-5-iodo-4-nitrobenzamide
CID 171004893
4-(aminomethyl)-2-chloro-5-nitrobenzonitrile
CID 171015854
(2,3-dichloro-4-nitrophenyl)methanamine
CID 119010941
(5-chloro-4-iodo-2-nitrophenyl)methanol
CID 171007120
2-(chloromethyl)-4-iodo-5-nitrobenzonitrile
CID 171019368

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-iodo-5-nitrophenyl)methanamine?
The IUPAC name of (2-chloro-4-iodo-5-nitrophenyl)methanamine (CID 171020643) is (2-chloro-4-iodo-5-nitrophenyl)methanamine.
What is the SMILES notation for (2-chloro-4-iodo-5-nitrophenyl)methanamine?
The canonical SMILES for (2-chloro-4-iodo-5-nitrophenyl)methanamine is NCc1cc([N+](=O)[O-])c(I)cc1Cl.
What is the InChIKey of (2-chloro-4-iodo-5-nitrophenyl)methanamine?
The InChIKey is NBDKHLWXFKIRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClIN2O2/c8-5-2-6(9)7(11(12)13)1-4(5)3-10/h1-2H,3,10H2.
What are the key properties of (2-chloro-4-iodo-5-nitrophenyl)methanamine?
(2-chloro-4-iodo-5-nitrophenyl)methanamine has a molecular weight of 312.49 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-iodo-5-nitrophenyl)methanamine is sourced from PubChem (CID 171020643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).