(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride

C11H14Cl2N2O2 — CID 171206412

IUPAC(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H13ClN2O2.ClH/c1-2-3-4-10(13)9-7-8(12)5-6-11(9)14(15)16;/h2,5-7,10H,1,3-4,13H2;1H/t10-;/m1./s1
InChIKeyIGAADYFVXBTCKT-HNCPQSOCSA-N
MW277.15 g/mol
LogP3.64
Rot. Bonds5

About (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride

(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride (PubChem CID 171206412) has the molecular formula C11H14Cl2N2O2 and a molecular weight of 277.15 g/mol. Its IUPAC name is (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
PubChem CID171206412
Molecular FormulaC11H14Cl2N2O2
Molecular Weight277.15 g/mol
Exact Mass276.04
IUPAC Name(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H13ClN2O2.ClH/c1-2-3-4-10(13)9-7-8(12)5-6-11(9)14(15)16;/h2,5-7,10H,1,3-4,13H2;1H/t10-;/m1./s1
InChIKeyIGAADYFVXBTCKT-HNCPQSOCSA-N
XLogP3.64
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 53.64
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

3-[(1S)-1-aminopent-4-enyl]-4-nitrophenol
CID 171226040
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953
(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-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171225556
2-[(1S)-1-aminopent-4-enyl]-4-chloroaniline
CID 171233858
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
2-[(1S)-1-aminopent-4-enyl]-4-chlorophenol
CID 171217147
(1R)-1-(4-methyl-3-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206960
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
2-[(1S)-1-aminopent-4-enyl]-4-fluoro-6-nitrophenol;hydrochloride
CID 171255499
3-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171226015

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride (CID 171206412) is (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride is C=CCC[C@@H](N)c1cc(Cl)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride?
The InChIKey is IGAADYFVXBTCKT-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H13ClN2O2.ClH/c1-2-3-4-10(13)9-7-8(12)5-6-11(9)14(15)16;/h2,5-7,10H,1,3-4,13H2;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride?
(1R)-1-(5-chloro-2-nitrophenyl)pent-4-en-1-amine;hydrochloride has a molecular weight of 277.15 g/mol, XLogP of 3.64, 5 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)pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171206412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).