[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine

C10H11ClN2O3 — CID 60877749

IUPAC[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
SMILESC=C(Cl)COc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O3/c1-7(11)6-16-10-3-2-8(5-12)4-9(10)13(14)15/h2-4H,1,5-6,12H2
InChIKeyGPMNFAJIFFEYMT-UHFFFAOYSA-N
MW242.66 g/mol
LogP2.18
Rot. Bonds5

About [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine

[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine (PubChem CID 60877749) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine.

Molecular Properties

Compound Name[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
PubChem CID60877749
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine
SMILESC=C(Cl)COc1ccc(CN)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O3/c1-7(11)6-16-10-3-2-8(5-12)4-9(10)13(14)15/h2-4H,1,5-6,12H2
InChIKeyGPMNFAJIFFEYMT-UHFFFAOYSA-N
XLogP2.18
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 52.18
H-Bond Donors ≤ 51
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

[4-(2-bromoprop-2-enoxy)-3-nitrophenyl]methanamine
CID 60879824
N-[[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methyl]cyclopropanamine
CID 60882380
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
[2-(2-chloroprop-2-enoxy)-5-nitrophenyl]methanamine
CID 60889770
2-[4-(aminomethyl)-2-nitrophenoxy]acetonitrile
CID 60879441
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[3-nitro-4-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 115513068
[4-(2-methoxypropoxy)-3-nitrophenyl]methanamine
CID 113382672
(4-but-2-ynoxy-3-nitrophenyl)methanamine
CID 62311127
[4-[(3,4-difluorophenyl)methoxy]-3-nitrophenyl]methanamine
CID 82918133
[3-nitro-4-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 54958360

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine?
The IUPAC name of [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine (CID 60877749) is [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine.
What is the SMILES notation for [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine?
The canonical SMILES for [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine is C=C(Cl)COc1ccc(CN)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine?
The InChIKey is GPMNFAJIFFEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-7(11)6-16-10-3-2-8(5-12)4-9(10)13(14)15/h2-4H,1,5-6,12H2.
What are the key properties of [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine?
[4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine has a molecular weight of 242.66 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloroprop-2-enoxy)-3-nitrophenyl]methanamine is sourced from PubChem (CID 60877749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).