(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine

C10H11ClN2O3 — CID 66046792

IUPAC(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
SMILESNC/C=C/COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O3/c11-9-7-8(13(14)15)3-4-10(9)16-6-2-1-5-12/h1-4,7H,5-6,12H2/b2-1+
InChIKeyLQXNHWMKVLQORA-OWOJBTEDSA-N
MW242.66 g/mol
LogP2.14
Rot. Bonds5

About (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine

(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine (PubChem CID 66046792) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
PubChem CID66046792
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
SMILESNC/C=C/COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H11ClN2O3/c11-9-7-8(13(14)15)3-4-10(9)16-6-2-1-5-12/h1-4,7H,5-6,12H2/b2-1+
InChIKeyLQXNHWMKVLQORA-OWOJBTEDSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(Z)-3-chloro-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 42624284
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2-chloro-4-nitro-1-[2-(3-nitrophenoxy)ethoxy]benzene
CID 52617910
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766
1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
CID 90487099
[2-(2-chloro-4-nitrophenoxy)phenyl]methanamine
CID 54915300
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
(2-chloro-4-nitrophenyl) nitrite
CID 174647913

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine?
The IUPAC name of (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine (CID 66046792) is (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine.
What is the SMILES notation for (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine?
The canonical SMILES for (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine is NC/C=C/COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine?
The InChIKey is LQXNHWMKVLQORA-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-9-7-8(13(14)15)3-4-10(9)16-6-2-1-5-12/h1-4,7H,5-6,12H2/b2-1+.
What are the key properties of (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine?
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine has a molecular weight of 242.66 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine is sourced from PubChem (CID 66046792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).