4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride

C12H15Cl2N3O5 — CID 87127580

IUPAC4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(O)CCC(Nc2cc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O5.ClH/c13-10-5-8(9(6-14-10)16(20)21)15-7-1-3-12(19,4-2-7)11(17)18;/h5-7,19H,1-4H2,(H,14,15)(H,17,18);1H
InChIKeyNJPXNJUGGCQZNJ-UHFFFAOYSA-N
MW352.17 g/mol
LogP2.24
Rot. Bonds4

About 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride

4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 87127580) has the molecular formula C12H15Cl2N3O5 and a molecular weight of 352.17 g/mol. Its IUPAC name is 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride
PubChem CID87127580
Molecular FormulaC12H15Cl2N3O5
Molecular Weight352.17 g/mol
Exact Mass351.04
IUPAC Name4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1(O)CCC(Nc2cc(Cl)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14ClN3O5.ClH/c13-10-5-8(9(6-14-10)16(20)21)15-7-1-3-12(19,4-2-7)11(17)18;/h5-7,19H,1-4H2,(H,14,15)(H,17,18);1H
InChIKeyNJPXNJUGGCQZNJ-UHFFFAOYSA-N
XLogP2.24
TPSA125.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride (CID 87127580) is 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride is Cl.O=C(O)C1(O)CCC(Nc2cc(Cl)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is NJPXNJUGGCQZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O5.ClH/c13-10-5-8(9(6-14-10)16(20)21)15-7-1-3-12(19,4-2-7)11(17)18;/h5-7,19H,1-4H2,(H,14,15)(H,17,18);1H.
What are the key properties of 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride?
4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 352.17 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-nitro-4-pyridinyl)amino]-1-hydroxycyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 87127580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).