(dicyclohexylamino) 3-nitrobenzoate

C19H26N2O4 — CID 174450563

IUPAC(dicyclohexylamino) 3-nitrobenzoate
SMILESO=C(ON(C1CCCCC1)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O4/c22-19(15-8-7-13-18(14-15)21(23)24)25-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12H2
InChIKeyAUXPDDQRJMDXKG-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.63
Rot. Bonds5

About (dicyclohexylamino) 3-nitrobenzoate

(dicyclohexylamino) 3-nitrobenzoate (PubChem CID 174450563) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (dicyclohexylamino) 3-nitrobenzoate.

Molecular Properties

Compound Name(dicyclohexylamino) 3-nitrobenzoate
PubChem CID174450563
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(dicyclohexylamino) 3-nitrobenzoate
SMILESO=C(ON(C1CCCCC1)C1CCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H26N2O4/c22-19(15-8-7-13-18(14-15)21(23)24)25-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12H2
InChIKeyAUXPDDQRJMDXKG-UHFFFAOYSA-N
XLogP4.63
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(cyclohexylamino) 3-nitrobenzoate
CID 87667108
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-nitrobenzoate
CID 2623721
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
ethane;methyl 3-nitrobenzoate
CID 166455377
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate
CID 6928639
formyl 3-nitrobenzoate
CID 151361935
[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
2-cyclohexylsulfonyl-1-(3-nitrophenyl)ethanone
CID 64635990
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758

Frequently Asked Questions

What is the IUPAC name of (dicyclohexylamino) 3-nitrobenzoate?
The IUPAC name of (dicyclohexylamino) 3-nitrobenzoate (CID 174450563) is (dicyclohexylamino) 3-nitrobenzoate.
What is the SMILES notation for (dicyclohexylamino) 3-nitrobenzoate?
The canonical SMILES for (dicyclohexylamino) 3-nitrobenzoate is O=C(ON(C1CCCCC1)C1CCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (dicyclohexylamino) 3-nitrobenzoate?
The InChIKey is AUXPDDQRJMDXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c22-19(15-8-7-13-18(14-15)21(23)24)25-20(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h7-8,13-14,16-17H,1-6,9-12H2.
What are the key properties of (dicyclohexylamino) 3-nitrobenzoate?
(dicyclohexylamino) 3-nitrobenzoate has a molecular weight of 346.43 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (dicyclohexylamino) 3-nitrobenzoate is sourced from PubChem (CID 174450563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).