[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol

C12H16N2O3 — CID 79479093

IUPAC[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
SMILESCc1cc([N+](=O)[O-])ccc1NCC1(CO)CC1
InChIInChI=1S/C12H16N2O3/c1-9-6-10(14(16)17)2-3-11(9)13-7-12(8-15)4-5-12/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyMNUOSQQANRLIKP-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.09
Rot. Bonds5

About [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol

[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol (PubChem CID 79479093) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
PubChem CID79479093
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
SMILESCc1cc([N+](=O)[O-])ccc1NCC1(CO)CC1
InChIInChI=1S/C12H16N2O3/c1-9-6-10(14(16)17)2-3-11(9)13-7-12(8-15)4-5-12/h2-3,6,13,15H,4-5,7-8H2,1H3
InChIKeyMNUOSQQANRLIKP-UHFFFAOYSA-N
XLogP2.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.09
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-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321
2-methyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-4-nitroaniline
CID 133405868
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
CID 114100888
[1-[[(2-chloro-4-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454769
[1-[[(3-methyl-8-nitroisoquinolin-5-yl)amino]methyl]cyclopropyl]methanol
CID 102714364
[1-[(4-amino-2-methylanilino)methyl]cyclopentyl]methanol
CID 115358022
[1-[(2,3,4-trimethylanilino)methyl]cyclopropyl]methanol
CID 115243291
2-[[2-(2-methyl-4-nitroanilino)acetyl]amino]acetic acid
CID 43465699
1-[(2-methyl-4-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62096808

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol?
The IUPAC name of [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol (CID 79479093) is [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol is Cc1cc([N+](=O)[O-])ccc1NCC1(CO)CC1.
What is the InChIKey of [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol?
The InChIKey is MNUOSQQANRLIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-6-10(14(16)17)2-3-11(9)13-7-12(8-15)4-5-12/h2-3,6,13,15H,4-5,7-8H2,1H3.
What are the key properties of [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol?
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol has a molecular weight of 236.27 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol is sourced from PubChem (CID 79479093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).