3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride

C13H17ClN2O4 — CID 174766301

IUPAC3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4.ClH/c16-13(17)10-4-5-11(12(8-10)15(18)19)9-14-6-2-1-3-7-14;/h4-5,8H,1-3,6-7,9H2,(H,16,17);1H
InChIKeyPAXJKMGGYPHODR-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.70
Rot. Bonds4

About 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride

3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride (PubChem CID 174766301) has the molecular formula C13H17ClN2O4 and a molecular weight of 300.74 g/mol. Its IUPAC name is 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
PubChem CID174766301
Molecular FormulaC13H17ClN2O4
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O4.ClH/c16-13(17)10-4-5-11(12(8-10)15(18)19)9-14-6-2-1-3-7-14;/h4-5,8H,1-3,6-7,9H2,(H,16,17);1H
InChIKeyPAXJKMGGYPHODR-UHFFFAOYSA-N
XLogP2.70
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
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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Related Compounds

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CID 21182684
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CID 68980738
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
1-[2-nitro-4-(piperidin-1-ylmethyl)phenyl]propan-2-one
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4-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3-nitrobenzamide
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3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553
3-nitro-4-(sulfomethyl)benzoic acid
CID 150507299
4-[[4-(methylaminomethyl)piperidin-1-yl]methyl]-3-nitrobenzamide;hydrochloride
CID 119922282
2-[4-[(4-bromo-2-nitrophenyl)methyl]piperazin-1-yl]acetic acid
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2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride?
The IUPAC name of 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride (CID 174766301) is 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride?
The canonical SMILES for 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride is Cl.O=C(O)c1ccc(CN2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride?
The InChIKey is PAXJKMGGYPHODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4.ClH/c16-13(17)10-4-5-11(12(8-10)15(18)19)9-14-6-2-1-3-7-14;/h4-5,8H,1-3,6-7,9H2,(H,16,17);1H.
What are the key properties of 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride?
3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride has a molecular weight of 300.74 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(piperidin-1-ylmethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 174766301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).