2-(cyclopropylmethoxymethyl)-4-nitroaniline

C11H14N2O3 — CID 62194301

IUPAC2-(cyclopropylmethoxymethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COCC1CC1
InChIInChI=1S/C11H14N2O3/c12-11-4-3-10(13(14)15)5-9(11)7-16-6-8-1-2-8/h3-5,8H,1-2,6-7,12H2
InChIKeyKOCXZRGOBXWTNL-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.10
Rot. Bonds5

About 2-(cyclopropylmethoxymethyl)-4-nitroaniline

2-(cyclopropylmethoxymethyl)-4-nitroaniline (PubChem CID 62194301) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-(cyclopropylmethoxymethyl)-4-nitroaniline.

Molecular Properties

Compound Name2-(cyclopropylmethoxymethyl)-4-nitroaniline
PubChem CID62194301
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-(cyclopropylmethoxymethyl)-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1COCC1CC1
InChIInChI=1S/C11H14N2O3/c12-11-4-3-10(13(14)15)5-9(11)7-16-6-8-1-2-8/h3-5,8H,1-2,6-7,12H2
InChIKeyKOCXZRGOBXWTNL-UHFFFAOYSA-N
XLogP2.10
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-(cyclopentylmethoxymethyl)-4-nitrobenzene
CID 66321968
2-(cyclopropylmethoxymethyl)-4-nitro-N-propylaniline
CID 62194303
2-(2-methylpropoxymethyl)-4-nitroaniline
CID 62193923
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
CID 64522633
4-nitro-2-(oxan-4-yloxymethyl)aniline
CID 55044799
2-[(4-bromophenyl)methoxymethyl]-4-nitroaniline
CID 82832055
4-nitro-2-(2-propan-2-yloxyethoxymethyl)aniline
CID 62193048
4-nitro-2-propylaniline
CID 21492038
4-nitro-2-[(3-nitrophenoxy)methyl]aniline
CID 62195790
2-(cyclohexylmethoxy)-5-nitroaniline
CID 62508639
2-[(3-methoxyphenyl)methoxymethyl]-4-nitroaniline
CID 62195249
2-[(4-iodophenoxy)methyl]-4-nitroaniline
CID 62194495

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxymethyl)-4-nitroaniline?
The IUPAC name of 2-(cyclopropylmethoxymethyl)-4-nitroaniline (CID 62194301) is 2-(cyclopropylmethoxymethyl)-4-nitroaniline.
What is the SMILES notation for 2-(cyclopropylmethoxymethyl)-4-nitroaniline?
The canonical SMILES for 2-(cyclopropylmethoxymethyl)-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1COCC1CC1.
What is the InChIKey of 2-(cyclopropylmethoxymethyl)-4-nitroaniline?
The InChIKey is KOCXZRGOBXWTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-11-4-3-10(13(14)15)5-9(11)7-16-6-8-1-2-8/h3-5,8H,1-2,6-7,12H2.
What are the key properties of 2-(cyclopropylmethoxymethyl)-4-nitroaniline?
2-(cyclopropylmethoxymethyl)-4-nitroaniline has a molecular weight of 222.24 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxymethyl)-4-nitroaniline is sourced from PubChem (CID 62194301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).