2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol

C10H13ClN2O3 — CID 2829608

IUPAC2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-10(2,6-14)12-8-4-3-7(11)5-9(8)13(15)16/h3-5,12,14H,6H2,1-2H3
InChIKeyTUJXRTYLPBNKML-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.43
Rot. Bonds4

About 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol

2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol (PubChem CID 2829608) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
PubChem CID2829608
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O3/c1-10(2,6-14)12-8-4-3-7(11)5-9(8)13(15)16/h3-5,12,14H,6H2,1-2H3
InChIKeyTUJXRTYLPBNKML-UHFFFAOYSA-N
XLogP2.43
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol?
The IUPAC name of 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol (CID 2829608) is 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol?
The canonical SMILES for 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol is CC(C)(CO)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol?
The InChIKey is TUJXRTYLPBNKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-10(2,6-14)12-8-4-3-7(11)5-9(8)13(15)16/h3-5,12,14H,6H2,1-2H3.
What are the key properties of 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol?
2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol has a molecular weight of 244.68 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitroanilino)-2-methylpropan-1-ol is sourced from PubChem (CID 2829608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).