2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile

C12H13N3O3 — CID 66006135

IUPAC2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCC1CC(O)C1
InChIInChI=1S/C12H13N3O3/c13-6-9-5-10(15(17)18)1-2-12(9)14-7-8-3-11(16)4-8/h1-2,5,8,11,14,16H,3-4,7H2
InChIKeyHFKZWQXRYYABGK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.65
Rot. Bonds4

About 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile

2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile (PubChem CID 66006135) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
PubChem CID66006135
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCC1CC(O)C1
InChIInChI=1S/C12H13N3O3/c13-6-9-5-10(15(17)18)1-2-12(9)14-7-8-3-11(16)4-8/h1-2,5,8,11,14,16H,3-4,7H2
InChIKeyHFKZWQXRYYABGK-UHFFFAOYSA-N
XLogP1.65
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
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

5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423
2-(2-cyano-4-nitroanilino)-N-(cyclopropylmethyl)acetamide
CID 133441782
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
CID 115637263
3-[(3-hydroxycyclobutyl)methylamino]-4-nitrobenzoic acid
CID 82784036
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
2-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitrobenzonitrile
CID 47078600
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-nitrobenzonitrile
CID 7776835
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile (CID 66006135) is 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCC1CC(O)C1.
What is the InChIKey of 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile?
The InChIKey is HFKZWQXRYYABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-6-9-5-10(15(17)18)1-2-12(9)14-7-8-3-11(16)4-8/h1-2,5,8,11,14,16H,3-4,7H2.
What are the key properties of 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile?
2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxycyclobutyl)methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 66006135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).