2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide

C14H17ClN2O4 — CID 106122720

IUPAC2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1CCC(O)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-13-7-10(17(20)21)3-6-12(13)14(19)16-8-9-1-4-11(18)5-2-9/h3,6-7,9,11,18H,1-2,4-5,8H2,(H,16,19)
InChIKeyJEHYDVZSEQASPB-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.53
Rot. Bonds4

About 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide

2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide (PubChem CID 106122720) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
PubChem CID106122720
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1CCC(O)CC1)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c15-13-7-10(17(20)21)3-6-12(13)14(19)16-8-9-1-4-11(18)5-2-9/h3,6-7,9,11,18H,1-2,4-5,8H2,(H,16,19)
InChIKeyJEHYDVZSEQASPB-UHFFFAOYSA-N
XLogP2.53
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.53
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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Related Compounds

2-chloro-N-[(2-methylcyclopentyl)methyl]-4-nitrobenzamide
CID 107417795
2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 63737968
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 106124243
2-chloro-4-nitro-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
CID 121108803
2-chloro-5-nitro-N-(thian-4-ylmethyl)benzamide
CID 115625147
2-chloro-N-(1,4-dioxan-2-ylmethyl)-4-nitrobenzamide
CID 47296658
3-chloro-N-[(4-hydroxycyclohexyl)methyl]pyridine-4-carboxamide
CID 106123323
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
5-amino-2-chloro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106119078
2-chloro-N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-nitrobenzamide
CID 16895615
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
4-bromo-2-chloro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279853

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide (CID 106122720) is 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide is O=C(NCC1CCC(O)CC1)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide?
The InChIKey is JEHYDVZSEQASPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c15-13-7-10(17(20)21)3-6-12(13)14(19)16-8-9-1-4-11(18)5-2-9/h3,6-7,9,11,18H,1-2,4-5,8H2,(H,16,19).
What are the key properties of 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide?
2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide has a molecular weight of 312.75 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-hydroxycyclohexyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 106122720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).