3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide

C12H13ClN2O4 — CID 115870258

IUPAC3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1(O)CCC1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O4/c13-9-6-8(2-3-10(9)15(18)19)11(16)14-7-12(17)4-1-5-12/h2-3,6,17H,1,4-5,7H2,(H,14,16)
InChIKeyGUNMCMNAEVVQPD-UHFFFAOYSA-N
MW284.70 g/mol
LogP1.89
Rot. Bonds4

About 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide

3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide (PubChem CID 115870258) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
PubChem CID115870258
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide
SMILESO=C(NCC1(O)CCC1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H13ClN2O4/c13-9-6-8(2-3-10(9)15(18)19)11(16)14-7-12(17)4-1-5-12/h2-3,6,17H,1,4-5,7H2,(H,14,16)
InChIKeyGUNMCMNAEVVQPD-UHFFFAOYSA-N
XLogP1.89
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 51.89
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

3-chloro-N-[(1-methylcyclobutyl)methyl]-4-nitrobenzamide
CID 103873304
3-chloro-N-[(1-methoxycyclobutyl)methyl]-4-nitrobenzamide
CID 103993332
3-chloro-N-[(1-ethylcyclopropyl)methyl]-4-nitrobenzamide
CID 103873302
4-chloro-N-[(1-methylcyclobutyl)methyl]-3-nitrobenzamide
CID 103738127
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
4-chloro-N-[(1-ethylcyclobutyl)methyl]-3-nitrobenzamide
CID 103741375
4-(cyclopropylamino)-N-[(1-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111485738
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
2-[(3-chloro-4-nitrobenzoyl)amino]ethyl carbamate
CID 83210859
3-chloro-4-nitro-N-(2-piperidin-1-ylethyl)benzamide
CID 82778500

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide (CID 115870258) is 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide is O=C(NCC1(O)CCC1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide?
The InChIKey is GUNMCMNAEVVQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-9-6-8(2-3-10(9)15(18)19)11(16)14-7-12(17)4-1-5-12/h2-3,6,17H,1,4-5,7H2,(H,14,16).
What are the key properties of 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide?
3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide has a molecular weight of 284.70 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1-hydroxycyclobutyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 115870258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).