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

C11H13ClN2O2 — CID 171206413

IUPAC(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O2/c1-7(2)5-10(13)9-6-8(12)3-4-11(9)14(15)16/h3-4,6,10H,1,5,13H2,2H3/t10-/m1/s1
InChIKeyDMJVYGZXOXMOSH-SNVBAGLBSA-N
MW240.69 g/mol
LogP3.21
Rot. Bonds4

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

(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine (PubChem CID 171206413) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
PubChem CID171206413
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O2/c1-7(2)5-10(13)9-6-8(12)3-4-11(9)14(15)16/h3-4,6,10H,1,5,13H2,2H3/t10-/m1/s1
InChIKeyDMJVYGZXOXMOSH-SNVBAGLBSA-N
XLogP3.21
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 53.21
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

(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953
(1S)-1-(4-chloro-3-nitrophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225933
(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206412
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
4-[(1R)-1-amino-3-methylbut-3-enyl]-2-nitrophenol
CID 171199962
ethyl 2,3-dibromo-3-(5-chloro-2-nitrophenyl)propanoate
CID 172558148
2-[(1R)-1-amino-3-methylbut-3-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171258847

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine (CID 171206413) is (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is DMJVYGZXOXMOSH-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-7(2)5-10(13)9-6-8(12)3-4-11(9)14(15)16/h3-4,6,10H,1,5,13H2,2H3/t10-/m1/s1.
What are the key properties of (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine?
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 240.69 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 171206413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).