(E)-2-nitro-3-(propylamino)prop-2-enal

C6H10N2O3 — CID 11105624

IUPAC(E)-2-nitro-3-(propylamino)prop-2-enal
SMILESCCCN/C=C(\C=O)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O3/c1-2-3-7-4-6(5-9)8(10)11/h4-5,7H,2-3H2,1H3/b6-4+
InChIKeyJZWHLYUSJXNAGG-GQCTYLIASA-N
MW158.16 g/mol
LogP0.30
Rot. Bonds5

About (E)-2-nitro-3-(propylamino)prop-2-enal

(E)-2-nitro-3-(propylamino)prop-2-enal (PubChem CID 11105624) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is (E)-2-nitro-3-(propylamino)prop-2-enal.

Molecular Properties

Compound Name(E)-2-nitro-3-(propylamino)prop-2-enal
PubChem CID11105624
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name(E)-2-nitro-3-(propylamino)prop-2-enal
SMILESCCCN/C=C(\C=O)[N+](=O)[O-]
InChIInChI=1S/C6H10N2O3/c1-2-3-7-4-6(5-9)8(10)11/h4-5,7H,2-3H2,1H3/b6-4+
InChIKeyJZWHLYUSJXNAGG-GQCTYLIASA-N
XLogP0.30
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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

2-nitro-N-propylprop-1-en-1-amine
CID 71371907
2-methyl-3-(propylamino)prop-2-enal;hydrochloride
CID 175310353
(Z)-N'-methyl-1-nitro-N-propylethene-1,2-diamine
CID 102012729
(Z)-3-[(5-methylthiophen-2-yl)amino]-2-nitroprop-2-enal
CID 171375825
(Z)-2-amino-3-(propylamino)prop-2-en-1-ol
CID 155484558
3-methyl-2-prop-1-en-2-yl-N-propylbuta-1,3-dien-1-amine
CID 170028248
(E)-2-N-methyl-1-N-propylbut-1-ene-1,2-diamine
CID 170238799
N-(2-nitroethenyl)pentan-1-amine
CID 173120681
N-[(Z)-2-methylsulfanyl-1-nitroethenyl]butan-1-amine
CID 88756396
bis(propylamino)phosphinic acid
CID 59603177
(3Z,5E)-5-nitronona-3,5-diene
CID 163823768
methanol;(2E,4Z)-3-nitrohepta-2,4-diene
CID 142143120

Frequently Asked Questions

What is the IUPAC name of (E)-2-nitro-3-(propylamino)prop-2-enal?
The IUPAC name of (E)-2-nitro-3-(propylamino)prop-2-enal (CID 11105624) is (E)-2-nitro-3-(propylamino)prop-2-enal.
What is the SMILES notation for (E)-2-nitro-3-(propylamino)prop-2-enal?
The canonical SMILES for (E)-2-nitro-3-(propylamino)prop-2-enal is CCCN/C=C(\C=O)[N+](=O)[O-].
What is the InChIKey of (E)-2-nitro-3-(propylamino)prop-2-enal?
The InChIKey is JZWHLYUSJXNAGG-GQCTYLIASA-N. The full InChI is InChI=1S/C6H10N2O3/c1-2-3-7-4-6(5-9)8(10)11/h4-5,7H,2-3H2,1H3/b6-4+.
What are the key properties of (E)-2-nitro-3-(propylamino)prop-2-enal?
(E)-2-nitro-3-(propylamino)prop-2-enal has a molecular weight of 158.16 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-nitro-3-(propylamino)prop-2-enal is sourced from PubChem (CID 11105624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).