(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine

C10H11ClN2O2 — CID 171206747

IUPAC(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H11ClN2O2/c1-2-3-10(12)8-6-7(13(14)15)4-5-9(8)11/h2,4-6,10H,1,3,12H2/t10-/m1/s1
InChIKeyCIBQCQKGJUHBDV-SNVBAGLBSA-N
MW226.66 g/mol
LogP2.82
Rot. Bonds4

About (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine

(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine (PubChem CID 171206747) has the molecular formula C10H11ClN2O2 and a molecular weight of 226.66 g/mol. Its IUPAC name is (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
PubChem CID171206747
Molecular FormulaC10H11ClN2O2
Molecular Weight226.66 g/mol
Exact Mass226.05
IUPAC Name(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
SMILESC=CC[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H11ClN2O2/c1-2-3-10(12)8-6-7(13(14)15)4-5-9(8)11/h2,4-6,10H,1,3,12H2/t10-/m1/s1
InChIKeyCIBQCQKGJUHBDV-SNVBAGLBSA-N
XLogP2.82
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
(1S)-1-(2-chloro-5-nitrophenyl)prop-2-en-1-amine
CID 131084690
(1S)-1-(2-chloro-5-nitrophenyl)-3-fluoropropan-1-amine
CID 171226335
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
1-(2-chloro-4-nitrophenyl)prop-2-en-1-amine
CID 130043369
1-chloro-4-nitro-2-propan-2-ylbenzene
CID 21051004
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
2,4-dinitro-1-pent-4-en-2-ylbenzene
CID 101449695
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171229179

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine?
The IUPAC name of (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine (CID 171206747) is (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine.
What is the SMILES notation for (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine?
The canonical SMILES for (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine is C=CC[C@@H](N)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine?
The InChIKey is CIBQCQKGJUHBDV-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11ClN2O2/c1-2-3-10(12)8-6-7(13(14)15)4-5-9(8)11/h2,4-6,10H,1,3,12H2/t10-/m1/s1.
What are the key properties of (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine?
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine has a molecular weight of 226.66 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine is sourced from PubChem (CID 171206747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).