(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one

C18H13NO6 — CID 132819586

IUPAC(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one
SMILESCOc1ccc2c(c1)O[C@H]1[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]1C2=O
InChIInChI=1S/C18H13NO6/c1-24-11-6-7-12-13(8-11)25-18-14(15(18)17(12)21)16(20)9-2-4-10(5-3-9)19(22)23/h2-8,14-15,18H,1H3/t14-,15-,18-/m0/s1
InChIKeyHQGRIHSPWADWMZ-MPGHIAIKSA-N
MW339.30 g/mol
LogP2.68
Rot. Bonds4

About (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one

(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one (PubChem CID 132819586) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one.

Molecular Properties

Compound Name(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one
PubChem CID132819586
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one
SMILESCOc1ccc2c(c1)O[C@H]1[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]1C2=O
InChIInChI=1S/C18H13NO6/c1-24-11-6-7-12-13(8-11)25-18-14(15(18)17(12)21)16(20)9-2-4-10(5-3-9)19(22)23/h2-8,14-15,18H,1H3/t14-,15-,18-/m0/s1
InChIKeyHQGRIHSPWADWMZ-MPGHIAIKSA-N
XLogP2.68
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 101136006
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CID 41314563
2,4-dimethoxy-1-(4-nitrophenyl)benzene
CID 59205838
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CID 98546550
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
(2-chloro-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 12585195
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
1,4-dimethoxy-2-(4-nitrophenoxy)benzene
CID 58929090
N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]-4-nitrobenzamide
CID 33078016

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one?
The IUPAC name of (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one (CID 132819586) is (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one.
What is the SMILES notation for (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one?
The canonical SMILES for (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one is COc1ccc2c(c1)O[C@H]1[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]1C2=O.
What is the InChIKey of (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one?
The InChIKey is HQGRIHSPWADWMZ-MPGHIAIKSA-N. The full InChI is InChI=1S/C18H13NO6/c1-24-11-6-7-12-13(8-11)25-18-14(15(18)17(12)21)16(20)9-2-4-10(5-3-9)19(22)23/h2-8,14-15,18H,1H3/t14-,15-,18-/m0/s1.
What are the key properties of (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one?
(1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one has a molecular weight of 339.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,7aR)-4-methoxy-1-(4-nitrobenzoyl)-1a,7a-dihydro-1H-cyclopropa[b]chromen-7-one is sourced from PubChem (CID 132819586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).