(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde

C16H18N2O4 — CID 162211130

IUPAC(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde
SMILESCc1cc(C(=O)N2CC3(CC3)C[C@H]2C=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N2O4/c1-10-5-13(14(18(21)22)6-11(10)2)15(20)17-9-16(3-4-16)7-12(17)8-19/h5-6,8,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyCQOZJGHCSPIHEA-LBPRGKRZSA-N
MW302.33 g/mol
LogP2.41
Rot. Bonds3

About (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde

(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde (PubChem CID 162211130) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde.

Molecular Properties

Compound Name(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde
PubChem CID162211130
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde
SMILESCc1cc(C(=O)N2CC3(CC3)C[C@H]2C=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H18N2O4/c1-10-5-13(14(18(21)22)6-11(10)2)15(20)17-9-16(3-4-16)7-12(17)8-19/h5-6,8,12H,3-4,7,9H2,1-2H3/t12-/m0/s1
InChIKeyCQOZJGHCSPIHEA-LBPRGKRZSA-N
XLogP2.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(4,5-dimethyl-2-nitrophenyl)-[(6S)-6-(hydroxymethyl)-5-azaspiro[2.4]heptan-5-yl]methanone
CID 162211131
(4,5-dimethyl-2-nitrophenyl)-[(2S)-2-propan-2-ylpyrrolidin-1-yl]methanone
CID 59062464
(2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carbaldehyde;methyl (2S)-1-[5-(hydroxymethyl)-4-methyl-2-nitrobenzoyl]-4-methylidenepyrrolidine-2-carboxylate
CID 157317766
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320
(4,5-dimethyl-2-nitrophenyl)-[(2R)-2-ethyl-4-methyl-2,3-dihydropyrrol-1-yl]methanone
CID 159187654
1-(4,5-dimethyl-2-nitrophenyl)ethanone
CID 18739842
(3S)-2-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 142459607
1-(5-methoxy-2-nitro-4-phenylmethoxybenzoyl)-4-methylidenepyrrolidine-2-carbaldehyde
CID 76569065
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529
methyl (2S)-1-(5-methoxy-4-methyl-2-nitrobenzoyl)piperidine-2-carboxylate
CID 161119246
1-[1-(5-methyl-2-nitrobenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79538782

Frequently Asked Questions

What is the IUPAC name of (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde?
The IUPAC name of (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde (CID 162211130) is (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde.
What is the SMILES notation for (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde?
The canonical SMILES for (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde is Cc1cc(C(=O)N2CC3(CC3)C[C@H]2C=O)c([N+](=O)[O-])cc1C.
What is the InChIKey of (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde?
The InChIKey is CQOZJGHCSPIHEA-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-10-5-13(14(18(21)22)6-11(10)2)15(20)17-9-16(3-4-16)7-12(17)8-19/h5-6,8,12H,3-4,7,9H2,1-2H3/t12-/m0/s1.
What are the key properties of (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde?
(6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde has a molecular weight of 302.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-(4,5-dimethyl-2-nitrobenzoyl)-5-azaspiro[2.4]heptane-6-carbaldehyde is sourced from PubChem (CID 162211130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).