(2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde

C10H14N2O2 — CID 134458846

IUPAC(2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde
SMILESC=C1/C(=C\C=O)CC[C@H](N)C(=O)N1C
InChIInChI=1S/C10H14N2O2/c1-7-8(5-6-13)3-4-9(11)10(14)12(7)2/h5-6,9H,1,3-4,11H2,2H3/b8-5-/t9-/m0/s1
InChIKeyIRVQNIIBCARXAX-RDOCRHDPSA-N
MW194.23 g/mol
LogP0.20
Rot. Bonds1

About (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde

(2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde (PubChem CID 134458846) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde.

Molecular Properties

Compound Name(2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde
PubChem CID134458846
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name(2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde
SMILESC=C1/C(=C\C=O)CC[C@H](N)C(=O)N1C
InChIInChI=1S/C10H14N2O2/c1-7-8(5-6-13)3-4-9(11)10(14)12(7)2/h5-6,9H,1,3-4,11H2,2H3/b8-5-/t9-/m0/s1
InChIKeyIRVQNIIBCARXAX-RDOCRHDPSA-N
XLogP0.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde?
The IUPAC name of (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde (CID 134458846) is (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde.
What is the SMILES notation for (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde?
The canonical SMILES for (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde is C=C1/C(=C\C=O)CC[C@H](N)C(=O)N1C.
What is the InChIKey of (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde?
The InChIKey is IRVQNIIBCARXAX-RDOCRHDPSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-7-8(5-6-13)3-4-9(11)10(14)12(7)2/h5-6,9H,1,3-4,11H2,2H3/b8-5-/t9-/m0/s1.
What are the key properties of (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde?
(2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde has a molecular weight of 194.23 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6S)-6-amino-1-methyl-2-methylidene-7-oxoazepan-3-ylidene]acetaldehyde is sourced from PubChem (CID 134458846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).