(3-nitrophenyl)methanamine;hydrochloride

C7H9ClN2O2 — CID 2724030

IUPAC(3-nitrophenyl)methanamine;hydrochloride
SMILESCl.NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N2O2.ClH/c8-5-6-2-1-3-7(4-6)9(10)11;/h1-4H,5,8H2;1H
InChIKeyDLZXLCHQWOZGSE-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.48
Rot. Bonds2

About (3-nitrophenyl)methanamine;hydrochloride

(3-nitrophenyl)methanamine;hydrochloride (PubChem CID 2724030) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is (3-nitrophenyl)methanamine;hydrochloride.

Molecular Properties

Compound Name(3-nitrophenyl)methanamine;hydrochloride
PubChem CID2724030
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name(3-nitrophenyl)methanamine;hydrochloride
SMILESCl.NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C7H8N2O2.ClH/c8-5-6-2-1-3-7(4-6)9(10)11;/h1-4H,5,8H2;1H
InChIKeyDLZXLCHQWOZGSE-UHFFFAOYSA-N
XLogP1.48
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3-nitrophenyl)methanamine;hydrochloride?
The IUPAC name of (3-nitrophenyl)methanamine;hydrochloride (CID 2724030) is (3-nitrophenyl)methanamine;hydrochloride.
What is the SMILES notation for (3-nitrophenyl)methanamine;hydrochloride?
The canonical SMILES for (3-nitrophenyl)methanamine;hydrochloride is Cl.NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methanamine;hydrochloride?
The InChIKey is DLZXLCHQWOZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2.ClH/c8-5-6-2-1-3-7(4-6)9(10)11;/h1-4H,5,8H2;1H.
What are the key properties of (3-nitrophenyl)methanamine;hydrochloride?
(3-nitrophenyl)methanamine;hydrochloride has a molecular weight of 188.61 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methanamine;hydrochloride is sourced from PubChem (CID 2724030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).