methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate

C13H16N2O5 — CID 133329818

IUPACmethyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCC2(O)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-20-12(16)10-7-9(3-4-11(10)15(18)19)14-8-13(17)5-2-6-13/h3-4,7,14,17H,2,5-6,8H2,1H3
InChIKeyVCZDFXPCYHZPHW-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.71
Rot. Bonds5

About methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate

methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate (PubChem CID 133329818) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
PubChem CID133329818
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCC2(O)CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-20-12(16)10-7-9(3-4-11(10)15(18)19)14-8-13(17)5-2-6-13/h3-4,7,14,17H,2,5-6,8H2,1H3
InChIKeyVCZDFXPCYHZPHW-UHFFFAOYSA-N
XLogP1.71
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[(5-methyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 115689232
1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 106749396
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
methyl 5-[[(2S)-1-hydroxybutan-2-yl]amino]-2-nitrobenzoate
CID 95587657
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
methyl 2-nitro-5-(6-oxaspiro[4.5]decan-9-ylamino)benzoate
CID 133377630
N-[(1-ethylcyclobutyl)methyl]-3-methoxy-4-nitroaniline
CID 103741814
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methoxy-4-nitroaniline
CID 105419017

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate (CID 133329818) is methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate is COC(=O)c1cc(NCC2(O)CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate?
The InChIKey is VCZDFXPCYHZPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-12(16)10-7-9(3-4-11(10)15(18)19)14-8-13(17)5-2-6-13/h3-4,7,14,17H,2,5-6,8H2,1H3.
What are the key properties of methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate?
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate has a molecular weight of 280.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate is sourced from PubChem (CID 133329818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).